Try beta.chemspider
- 2 of 2 defined stereocentres
(3'R,4'R)-1'-(4-Fluorobenzyl)-4-phenyl-1,3'-bipiperidin-4'-ol
C1CN(C[C@H]([C@@H]1O)N2CCC(CC2)C3=CC=CC=C3)CC4=CC=C(C=C4)F
InChI=1S/C23H29FN2O/c24-21-8-6-18(7-9-21)16-25-13-12-23(27)22(17-25)26-14-10-20(11-15-26)19-4-2-1-3-5-19/h1-9,20,22-23,27H,10-17H2/t22-,23-/m1/s1
HPZHSYBCGLDRCT-DHIUTWEWSA-N
CSID:8174697, http://www.chemspider.com/Chemical-Structure.8174697.html (accessed 01:31, Apr 24, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 469.41 (Adapted Stein & Brown method) Melting Pt (deg C): 198.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.37E-011 (Modified Grain method) Subcooled liquid VP: 1.59E-009 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 22.89 log Kow used: 3.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 614.71 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.36E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.020E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.90 (KowWin est) Log Kaw used: -12.659 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.559 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3069 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5754 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8194 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2038 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6714 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.12E-007 Pa (1.59E-009 mm Hg) Log Koa (Koawin est ): 16.559 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 14.2 Octanol/air (Koa) model: 8.89E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 235.9064 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.544 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.347E+005 Log Koc: 5.370 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.301 (BCF = 199.9) log Kow used: 3.90 (estimated) Volatilization from Water: Henry LC: 5.36E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.097E+011 hours (8.737E+009 days) Half-Life from Model Lake : 2.287E+012 hours (9.531E+010 days) Removal In Wastewater Treatment: Total removal: 25.72 percent Total biodegradation: 0.29 percent Total sludge adsorption: 25.43 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 6.69e-006 1.09 1000 Water 4.16 4.32e+003 1000 Soil 94.5 8.64e+003 1000 Sediment 1.37 3.89e+004 0 Persistence Time: 8.03e+003 hr
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